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Open Access

Author:: Mayernick, Adam David
Title:: Hydrocarbon Conversion Catalysis on Ceria-based Mixed Metal Oxides
Graduate Program:: Chemical Engineering
Keywords:: Density Functional Theory
Palladium
Catalysis
Ceria
Hydrocarbon Oxidation
File:: Download MAYERNICK_PHDTHESIS.pdf
Committee Members:: Michael John Janik, Dissertation Advisor/Co-Advisor
Michael John Janik, Committee Chair/Co-Chair
Kristen Ann Fichthorn, Committee Member
Robert Martin Rioux Jr., Committee Member
Adrianus C Van Duin, Committee Member

Open Access

Author:: Krcha, Matthew David
Title:: Cleanup of Biomass Gasification Effluent Using M-doped Ceria Catalysts
Graduate Program:: Chemical Engineering
Keywords:: Density Functional Theory
Catalysis
Ceria
Dopant
Hydrocarbon
Sulfur
File:: Download MatthewKrchaDissertation.pdf
Committee Members:: Michael John Janik, Dissertation Advisor/Co-Advisor
Michael John Janik, Committee Chair/Co-Chair
Robert Martin Rioux Jr., Committee Member
Scott Thomas Milner, Committee Member
Adrianus C Van Duin, Committee Member

Open Access

Author:: Senftle, Thomas Patrick
Title:: Development of Multi-scale Computational Methods for Modeling Phase Formation in Pd-Based Catalysts
Graduate Program:: Chemical Engineering
Keywords:: Catalysis
DFT
ReaxFF
Palladium
Ceria
File:: Download Senftle_Dissertation_Final.pdf
Committee Members:: Michael John Janik, Dissertation Advisor/Co-Advisor
Michael John Janik, Committee Chair/Co-Chair
Adrianus C Van Duin, Committee Chair/Co-Chair
Robert Martin Rioux Jr., Committee Member
Scott Thomas Milner, Committee Member

Open Access

Author:: Akhade, Sneha Anil
Title:: Multi-scale Atomistic Modeling for Electrocatalytic Applications
Graduate Program:: Chemical Engineering
Keywords:: electrocatalysis
DFT
ReaxFF
carbon dioxide electroreduction
electrokinetics
File:: Download Sneha_Akhade_PhDdissertation_final.pdf
Committee Members:: Michael John Janik, Dissertation Advisor/Co-Advisor
Michael John Janik, Committee Chair/Co-Chair
Phillip E Savage, Committee Member
Scott Thomas Milner, Committee Member
Adrianus C Van Duin, Outside Member
Janna Kay Maranas, Dissertation Advisor/Co-Advisor

Open Access

Author:: Kumar, Gaurav
Title:: Computational Rational Design of High-performance Multi-component Catalysts
Graduate Program:: Chemical Engineering
Keywords:: heterogeneous catalysis
bifunctionality
metal-oxide
metal support interaction
self-assembled monolayers
volcano limitation
File:: Download Dissertation_Gaurav_Kumar_Dec17.pdf
Committee Members:: Michael John Janik, Dissertation Advisor/Co-Advisor
Michael John Janik, Committee Chair/Co-Chair
Kristen Ann Fichthorn, Committee Member
Robert Martin Rioux Jr., Committee Member
Adrianus C Van Duin, Outside Member
J. Will Medlin, Special Member

Open Access

Author:: Qi, Xin
Title:: Probing monocrystalline and multiply-twinned nanocrystal growth from thermodynamic and kinetic perspectives
Graduate Program:: Chemical Engineering
Keywords:: Ag
nanocrystal growth
MD simulation
Theory
thermodynamics
kinetics
File:: Download XinQi_Dissertation.pdf
Committee Members:: Kristen Ann Fichthorn, Dissertation Advisor/Co-Advisor
Kristen Ann Fichthorn, Committee Chair/Co-Chair
Michael John Janik, Committee Member
Adrianus C Van Duin, Committee Member
Seong Han Kim, Outside Member

Open Access

Author:: He, Xin
Title:: MECHANOCHEMISTRY OF ADSORBED MOLECULES AT TRIBOLOGICAL INTERFACES
Graduate Program:: Chemical Engineering
Keywords:: tribology; lubrication; mechanochemistry; surface science
File:: Download Thesis_Xin_He_revised.pdf
Committee Members:: Seong Han Kim, Dissertation Advisor/Co-Advisor
Seong Han Kim, Committee Chair/Co-Chair
Xueyi Zhang, Committee Member
Themis Matsoukas, Committee Member
Adrianus C Van Duin, Outside Member
Seong Han Kim, Program Head/Chair

Open Access

Author:: Phul, Saksham
Title:: UNDERSTANDING GROWTH MECHANISM OF COPPER NANOWIRE AND APPLICATION OF MACHINE LEARNING TO CHARACTERIZE SILVER NANOCLUSTERS
Graduate Program:: Chemical Engineering
Keywords:: Nanowire
Machine learning
Molecular Dynamics
Nanotechnology
Nanoclusters
Kinetic
Markov chain
Nanocrystal
Copper
Silver
File:: Download Machine_learning_data.csvDownload thesis_complete_pdf.pdf
Committee Members:: Kristen Fichthorn, Thesis Advisor/Co-Advisor
Ali Borhan, Committee Member
Phillip E Savage, Program Head/Chair
Adrianus C Van Duin, Committee Member

Open Access

Author:: Deo, Shyam
Title:: Tuning metal-support interaction for catalysis at multi-component interfaces
Graduate Program:: Chemical Engineering
Keywords:: Biomass hyrdodeoxygenation
renewable fuels
Single atom catalysis
File:: Download Deo_Shyam_Thesis.pdf
Committee Members:: Michael John Janik, Dissertation Advisor/Co-Advisor
Michael John Janik, Committee Chair/Co-Chair
Robert Rioux, Committee Member
Chunshan Song, Committee Member
Adrianus C Van Duin, Outside Member
Phillip E Savage, Program Head/Chair

Open Access

Author:: Hamedi, Hossein
Title:: Processing and Characterization of Crosslinked Polyethylene for Insulation Material of High Voltage Power Cables
Graduate Program:: Chemical Engineering
Keywords:: High Voltage Power Cable
Crosslinked Polyethylene
Crosslinking Byproducts
FTIR Chemical Mapping
Field-Assisted Transport
Electrical Conduction
File:: Download Hamedi_Dissertation_12012020.pdf
Committee Members:: Michael T Lanagan, Dissertation Advisor/Co-Advisor
Seong Han Kim, Committee Chair/Co-Chair
Michael T Lanagan, Committee Chair/Co-Chair
Adrianus C Van Duin, Committee Member
Ramakrishnan Rajagopalan, Outside Member
W. H. Hunter Woodward, Special Member
Amira Barhoumi Meddeb, Special Member
Seong Han Kim, Program Head/Chair

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